CID 230694

5465-72-5

Structural Information

Molecular Formula
C14H12ClNO5S
SMILES
CC1=CC(=C(C=C1)OC)S(=O)(=O)C2=C(C=CC=C2Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H12ClNO5S/c1-9-6-7-12(21-2)13(8-9)22(19,20)14-10(15)4-3-5-11(14)16(17)18/h3-8H,1-2H3
InChIKey
LSRRFVJCZDGJSL-UHFFFAOYSA-N
Compound name
1-chloro-2-(2-methoxy-5-methylphenyl)sulfonyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.01248 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.01976 171.8
[M+Na]+ 364.00170 180.6
[M-H]- 340.00520 179.5
[M+NH4]+ 359.04630 185.8
[M+K]+ 379.97564 171.8
[M+H-H2O]+ 324.00974 170.1
[M+HCOO]- 386.01068 186.7
[M+CH3COO]- 400.02633 200.2
[M+Na-2H]- 361.98715 176.7
[M]+ 341.01193 177.2
[M]- 341.01303 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.